CID 128589

Adecypenol

Structural Information

Molecular Formula
C12H16N4O4
SMILES
C1C(C2=C(NC=N1)N(C=N2)C3C=C(C(C3O)O)CO)O
InChI
InChI=1S/C12H16N4O4/c17-3-6-1-7(11(20)10(6)19)16-5-15-9-8(18)2-13-4-14-12(9)16/h1,4-5,7-8,10-11,17-20H,2-3H2,(H,13,14)
InChIKey
WJSAFKJWCOMTLH-UHFFFAOYSA-N
Compound name
5-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

6569
Patents

280.11716 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 164.7
[M+Na]+ 303.10638 171.8
[M-H]- 279.10988 163.9
[M+NH4]+ 298.15098 176.1
[M+K]+ 319.08032 170.8
[M+H-H2O]+ 263.11442 155.5
[M+HCOO]- 325.11536 176.0
[M+CH3COO]- 339.13101 173.1
[M+Na-2H]- 301.09183 163.3
[M]+ 280.11661 158.6
[M]- 280.11771 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe